N(2)-(2-carboxyethyl)-L-arginine

Identification

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Name
N(2)-(2-carboxyethyl)-L-arginine
Accession Number
DB04189  (EXPT00953)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • L-N2-(2-Carboxyethyl)arginine
  • N2-(2-Carboxyethyl)-L-arginine
  • N2-(2-carboxyethyl)arginine
  • N2-(carboxyethyl)-L-arginine
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 246.2636
Monoisotopic: 246.132805084
Chemical Formula
C9H18N4O4
InChI Key
OHWCFZJEIHZWMN-LURJTMIESA-N
InChI
InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1
IUPAC Name
(2S)-5-carbamimidamido-2-[(2-carboxyethyl)amino]pentanoic acid
SMILES
NC(=N)NCCC[C@H](NCCC(O)=O)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C06655
PubChem Compound
446475
PubChem Substance
46505010
ChemSpider
393816
ChEBI
57304
HET
CMA
PDB Entries
1jgt

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.658 mg/mLALOGPS
logP-2.8ALOGPS
logP-5.5ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)1.72ChemAxon
pKa (Strongest Basic)12.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area148.53 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity69.48 m3·mol-1ChemAxon
Polarizability25.05 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8447
Blood Brain Barrier-0.8429
Caco-2 permeable-0.7431
P-glycoprotein substrateSubstrate0.5699
P-glycoprotein inhibitor INon-inhibitor0.9508
P-glycoprotein inhibitor IINon-inhibitor0.8496
Renal organic cation transporterNon-inhibitor0.8026
CYP450 2C9 substrateNon-substrate0.7968
CYP450 2D6 substrateNon-substrate0.763
CYP450 3A4 substrateNon-substrate0.7957
CYP450 1A2 substrateNon-inhibitor0.7624
CYP450 2C9 inhibitorNon-inhibitor0.8735
CYP450 2D6 inhibitorNon-inhibitor0.896
CYP450 2C19 inhibitorNon-inhibitor0.8425
CYP450 3A4 inhibitorNon-inhibitor0.8858
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9966
Ames testNon AMES toxic0.6192
CarcinogenicityNon-carcinogens0.946
BiodegradationReady biodegradable0.7761
Rat acute toxicity1.8580 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8714
hERG inhibition (predictor II)Non-inhibitor0.918
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
L-alpha-amino acids
Alternative Parents
Fatty acids and conjugates / Dicarboxylic acids and derivatives / Guanidines / Amino acids / Propargyl-type 1,3-dipolar organic compounds / Dialkylamines / Carboxylic acids / Carboximidamides / Organopnictogen compounds / Organic oxides
show 2 more
Substituents
L-alpha-amino acid / Dicarboxylic acid or derivatives / Fatty acid / Guanidine / Amino acid / Carboxylic acid / Secondary aliphatic amine / Secondary amine / Carboximidamide / Propargyl-type 1,3-dipolar organic compound
show 11 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
guanidines, amino dicarboxylic acid, alpha-N-substituted L-arginine (CHEBI:15427)

Drug created on June 13, 2005 07:24 / Updated on January 10, 2020 14:29